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Chemical ID: 5281569
Chemical ID:
5281569
Name [?]:
None
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)c2cc3c(nc4c(cccn4c3=O)C)n(c2=N)Cc5cccnc5
InChi [?]:
InChI=1/C27H28N6O4/c1-3-37-27(36)19-8-12-31(13-9-19)25(34)20-14-21-24(30-23-17(2)6-5-11-32(23)26(21)35)33(22(20)28)16-18-7-4-10-29-15-18/h4-7,10-11,14-15,19,28H,3,8-9,12-13,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,34,22,21,33,7,11,35,23,8,10,15,37,31,20,32,6,14,16,29,19,17,12,25,4,30,36,18,9,24,28,13,26,5,3/E:(8,9)(12,13)/rA:37nCCOCOCCCNCCCOCCCCNCCCCCNCOCNCNCCCCCNC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;d14;s15;d16;s17;d18;s19;d20;s21;d22;s19s23;s16s24;d25;s20;s17;s14s28;w29;s28;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N6O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0791 |
Area: | 718.197 |
Solvation: | -4.87582 |
Coulombic: | -79.3954 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 500.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 1.29 |
LogP (Chemaxon): | 2.72 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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